iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 221

Identifiers

  • Canonical SMILES: 
    CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(cc1S(=O)(=O)C(C)(C)C)S(=O)(=O)Nc1ncnc2CN(CCc12)C1CCN(Cc2cc(F)ccc2-c2ccc(Cl)cc2)CC1
  • InChi: 
    InChI=1S/C47H57ClFN7O4S3/c1-47(2,3)62(57,58)45-28-40(16-18-43(45)52-37(19-23-54(4)5)31-61-39-9-7-6-8-10-39)63(59,60)53-46-42-22-26-56(30-44(42)50-32-51-46)38-20-24-55(25-21-38)29-34-27-36(49)15-17-41(34)33-11-13-35(48)14-12-33/h6-18,27-28,32,37-38,52H,19-26,29-31H2,1-5H3,(H,50,51,53)/t37-/m1/s1
  • InChiKey: 
    IVAQTQSIBCSTCJ-DIPNUNPCSA-N

External links


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External search

Bibliography (1)

Publication Name
Karen Miller-Moslin, Bakary-Barry Toure, Michael Scott Visser, Naeem Yusuff, Novartis Ag. . Sulfonamides as inhibitors of bcl-2 family proteins for the treatment of cancer None. 20

Pharmacological data

Biochemical tests Cellular tests PK tests Cytotoxicity tests
1 0 0 0

Targets

PPI family Best activity Diseases MMoA
BCL2-Like / BAX 7.66 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 933.33 g/mol
HBA 11
HBD 2
HBA + HBD 13
AlogP 6.01
TPSA 127.84
RB 16
Radar chart
PCA : iPPI-DB chemical space
PCA : Correlation circle
Efficiencies: iPPI-DB biplot LE versus LLE
Summary
Bibliographic ressources Biochemical tests Cellular tests PK tests Cytotoxicity tests
1 1 0 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
WO2011029842 20 BCL2
P10415
Biochemical assay Surface Plasmon Resonance pIC50 (half maximal inhibitory concentration, -log10) 7.66
Ta Structure Name Drugbank ID
0.4599 Navitoclax DB12340
0.3891 N-{2-[6-(2,4-DIAMINO-6-ETHYLPYRIMIDIN-5-YL)-2,2-DIMETHYL-3-OXO-2,3-DIHYDRO-4H-1,4-BENZOTHIAZIN-4-YL]ETHYL}ACETAMIDE DB06899
0.3887 GDC-0349 DB13072
0.3831 Sulfaisodimidine DB13283
0.3786 Sparsentan DB12548
0.3696 PF-232798 DB14813
0.3647 Presatovir DB12165
0.3608 Lenacapavir DB15673
0.3596 N-(2-(((5-CHLORO-2-PYRIDINYL)AMINO)SULFONYL)PHENYL)-4-(2-OXO-1(2H)-PYRIDINYL)BENZAMIDE DB07800
0.3547 (3R,4S)-1-{6-[3-(METHYLSULFONYL)PHENYL]PYRIMIDIN-4-YL}-4-(2,4,5-TRIFLUOROPHENYL)PYRROLIDIN-3-AMINE DB07666
0.3526 Quinupristin DB01369
0.3502 (3R,4R)-1-{6-[3-(METHYLSULFONYL)PHENYL]PYRIMIDIN-4-YL}-4-(2,4,5-TRIFLUOROPHENYL)PIPERIDIN-3-AMINE DB08164
0.3496 TAK-901 DB12756
0.3488 4-[(5-CHLOROINDOL-2-YL)SULFONYL]-2-(2-METHYLPROPYL)-1-[[5-(PYRIDIN-4-YL)PYRIMIDIN-2-YL]CARBONYL]PIPERAZINE DB04673
0.3484 5-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine DB07585